Structure database (LMSD)

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LM IDLMSP01080035
Common NameObscuraminol A
Systematic Name1-deoxy-sphinga-6Z,9Z,12Z,15Z-tetraenine
Synonyms-
Exact Mass
277.2406 (neutral)    Calculate m/z:
FormulaC18H31NO
CategorySphingolipids [SP]
Main ClassSphingoid bases [SP01]
Sub ClassSphingoid base analogs [SP0108]
PubChem CID10062076
CHEBI ID73892
InChIKeyYNNQTVPKSXTDCK-SABUVIKOSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C18H31NO/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(20)17(2)19/h4-5,7-8,10-11,13-14,17-18,20H,3,6,9,12,15-16,19H2,1-2H3/b5-4-,8-7-,11-10-,14-13-/t17-,18+/m0/s1
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SMILES
C[C@H](N)[C@H](O)CC/C=C\C/C=C\C/C=C\C/C=C\CC
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StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms20Rings0Aromatic Rings0Rotatable Bonds11
 van der Waals
Molecular Volume
329.19Topological Polar
Surface Area
46.25Hydrogen
Bond Donors
2Hydrogen
Bond Acceptors
1
 logP4.85Molar
Refractivity
90.62